4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromophenol

C9H8Br2N6O — CID 135403946

IUPAC4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromophenol
SMILESNn1cnnc1N/N=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C9H8Br2N6O/c10-6-1-5(2-7(11)8(6)18)3-13-15-9-16-14-4-17(9)12/h1-4,18H,12H2,(H,15,16)/b13-3+
InChIKeyHJBVMSLPKXXEMZ-QLKAYGNNSA-N
MW376.01 g/mol
LogP1.67
Rot. Bonds3

About 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromophenol

4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromophenol (PubChem CID 135403946) has the molecular formula C9H8Br2N6O and a molecular weight of 376.01 g/mol. Its IUPAC name is 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromophenol.

Molecular Properties

Compound Name4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromophenol
PubChem CID135403946
Molecular FormulaC9H8Br2N6O
Molecular Weight376.01 g/mol
Exact Mass373.91
IUPAC Name4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromophenol
SMILESNn1cnnc1N/N=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C9H8Br2N6O/c10-6-1-5(2-7(11)8(6)18)3-13-15-9-16-14-4-17(9)12/h1-4,18H,12H2,(H,15,16)/b13-3+
InChIKeyHJBVMSLPKXXEMZ-QLKAYGNNSA-N
XLogP1.67
TPSA101.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.01
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromophenol?
The IUPAC name of 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromophenol (CID 135403946) is 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromophenol.
What is the SMILES notation for 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromophenol?
The canonical SMILES for 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromophenol is Nn1cnnc1N/N=C/c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromophenol?
The InChIKey is HJBVMSLPKXXEMZ-QLKAYGNNSA-N. The full InChI is InChI=1S/C9H8Br2N6O/c10-6-1-5(2-7(11)8(6)18)3-13-15-9-16-14-4-17(9)12/h1-4,18H,12H2,(H,15,16)/b13-3+.
What are the key properties of 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromophenol?
4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromophenol has a molecular weight of 376.01 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromophenol is sourced from PubChem (CID 135403946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).